Crystallography Open Database

Information card for entry 4342853

Preview

Coordinates	4342853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H37 F12 N7 P2 Ru S2
Calculated formula	C50 H37 F12 N7 P2 Ru S2
SMILES	[Ru]1234([n]5ccccc5c5[n]1c(cc(c5)C#Cc1ccc(SC)cc1)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)C#Cc1ccc(SC)cc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Synthesis, Electrochemistry, and Single-Molecule Conductance of Bimetallic 2,3,5,6-Tetra(pyridine-2-yl)pyrazine-Based Complexes.
Authors of publication	Davidson, Ross; Liang, Jing-Hong; Costa Milan, David; Mao, Bing-Wei; Nichols, Richard J.; Higgins, Simon J.; Yufit, Dmitry S.; Beeby, Andrew; Low, Paul J.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	11
Pages of publication	5487 - 5494
a	11.9071 ± 0.0008 Å
b	13.3199 ± 0.0009 Å
c	18.205 ± 0.0012 Å
α	83.173 ± 0.002°
β	75.2317 ± 0.0019°
γ	82.196 ± 0.002°
Cell volume	2755.4 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.1868
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138142 (current)	2015-06-05	cif/ Updating files of 4342852, 4342853, 4342854 Original log message: Adding full bibliography for 4342852--4342854.cif.	4342853.cif
136605	2015-05-16	cif/ Adding structures of 4342852, 4342853, 4342854 via cif-deposit CGI script.	4342853.cif